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Substance Name: Ethanone, 1-(10,11-dihydro-7-fluoro-11-(4-(2-hydroxyethyl)-1-piperazinyl)dibenzo(b,f)thiepin-2-yl)-, (Z)-2-butenedioate (1:2)
RN: 70931-98-5
InChIKey: QVHJJEJICZKQMC-SPIKMXEPSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H25-F-N2-O2-S.2C4-H4-O4

Molecular Weight

  • 632.659
 
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Names and Synonyms

  • Ethanone, 1-(10,11-dihydro-7-fluoro-11-(4-(2-hydroxyethyl)-1-piperazinyl)dibenzo(b,f)thiepin-2-yl)-, (Z)-2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 70931-98-5

System Generated Number

  • 0070931985

Molecular Formulas

Molecular Formula

  • C22-H25-F-N2-O2-S.2C4-H4-O4

Molecular Formula Fragments

  • C22-H25-F-N2-O2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C22H25FN2O2S.2C4H4O4/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21;2*5-3(6)1-2-4(7)8/h2-5,12,14,20,26H,6-11,13H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

InChIKey

QVHJJEJICZKQMC-SPIKMXEPSA-N

Smiles

c12[C@@H](N3CCN(CCO)CC3)Cc3c(Sc1ccc(c2)C(C)=O)cc(F)cc3.C(\C=C/C(=O)O)(O)=O.C(\C=C/C(=O)O)(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 123mg/kg (123mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 144, 1983.